(4-ethylphenyl) hydrogen sulfate;hydrate

C8H12O5S — CID 141479577

IUPAC(4-ethylphenyl) hydrogen sulfate;hydrate
SMILESCCc1ccc(OS(=O)(=O)O)cc1.O
InChIInChI=1S/C8H10O4S.H2O/c1-2-7-3-5-8(6-4-7)12-13(9,10)11;/h3-6H,2H2,1H3,(H,9,10,11);1H2
InChIKeyPLNGDFOAHVMOET-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.61
Rot. Bonds3

About (4-ethylphenyl) hydrogen sulfate;hydrate

(4-ethylphenyl) hydrogen sulfate;hydrate (PubChem CID 141479577) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is (4-ethylphenyl) hydrogen sulfate;hydrate.

Molecular Properties

Compound Name(4-ethylphenyl) hydrogen sulfate;hydrate
PubChem CID141479577
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name(4-ethylphenyl) hydrogen sulfate;hydrate
SMILESCCc1ccc(OS(=O)(=O)O)cc1.O
InChIInChI=1S/C8H10O4S.H2O/c1-2-7-3-5-8(6-4-7)12-13(9,10)11;/h3-6H,2H2,1H3,(H,9,10,11);1H2
InChIKeyPLNGDFOAHVMOET-UHFFFAOYSA-N
XLogP0.61
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-nonylphenyl) hydrogen sulfate
CID 18186063
(3-ethylphenyl) hydrogen sulfate
CID 86290012
(4-benzylphenyl) hydrogen sulfate
CID 102532776
[bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate
CID 141091336
lithium;(4-tert-butylphenyl) hydrogen sulfate;hydride
CID 173469296
2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 140653925
[4-(dimethylsulfamoyl)phenyl] hydrogen sulfate
CID 156503905
(4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate
CID 164917537
2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine
CID 174666785
sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate
CID 90477918
disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
CID 174818763
(4-ethyl-3,5-difluorophenyl) hydrogen sulfate
CID 68925507

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) hydrogen sulfate;hydrate?
The IUPAC name of (4-ethylphenyl) hydrogen sulfate;hydrate (CID 141479577) is (4-ethylphenyl) hydrogen sulfate;hydrate.
What is the SMILES notation for (4-ethylphenyl) hydrogen sulfate;hydrate?
The canonical SMILES for (4-ethylphenyl) hydrogen sulfate;hydrate is CCc1ccc(OS(=O)(=O)O)cc1.O.
What is the InChIKey of (4-ethylphenyl) hydrogen sulfate;hydrate?
The InChIKey is PLNGDFOAHVMOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S.H2O/c1-2-7-3-5-8(6-4-7)12-13(9,10)11;/h3-6H,2H2,1H3,(H,9,10,11);1H2.
What are the key properties of (4-ethylphenyl) hydrogen sulfate;hydrate?
(4-ethylphenyl) hydrogen sulfate;hydrate has a molecular weight of 220.25 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) hydrogen sulfate;hydrate is sourced from PubChem (CID 141479577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).